7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione

C15H23N5O4 — CID 40692587

IUPAC7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)CO)CC1
InChIInChI=1S/C15H23N5O4/c1-9-3-5-19(6-4-9)14-16-12-11(20(14)7-10(22)8-21)13(23)17-15(24)18(12)2/h9-10,21-22H,3-8H2,1-2H3,(H,17,23,24)/t10-/m0/s1
InChIKeyIIKDZPFXDZCADM-JTQLQIEISA-N
MW337.38 g/mol
LogP-0.99
Rot. Bonds4

About 7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione

7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione (PubChem CID 40692587) has the molecular formula C15H23N5O4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
PubChem CID40692587
Molecular FormulaC15H23N5O4
Molecular Weight337.38 g/mol
Exact Mass337.18
IUPAC Name7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)CO)CC1
InChIInChI=1S/C15H23N5O4/c1-9-3-5-19(6-4-9)14-16-12-11(20(14)7-10(22)8-21)13(23)17-15(24)18(12)2/h9-10,21-22H,3-8H2,1-2H3,(H,17,23,24)/t10-/m0/s1
InChIKeyIIKDZPFXDZCADM-JTQLQIEISA-N
XLogP-0.99
TPSA116.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione with MolForge

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Related Compounds

7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 91901273
3-methyl-8-(4-methylpiperidin-1-yl)-7-propylpurine-2,6-dione
CID 16812242
7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 40692599
7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 677803
8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1102620
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 3117112
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
7-[(2R)-2,3-dihydroxypropyl]-3-methyl-8-(methylamino)purine-2,6-dione
CID 706629
3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione
CID 44967650
7-(2,3-dihydroxypropyl)-8-hydrazinyl-3-methylpurine-2,6-dione
CID 3144865
7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 6491972

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
The IUPAC name of 7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione (CID 40692587) is 7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione is CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)CO)CC1.
What is the InChIKey of 7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
The InChIKey is IIKDZPFXDZCADM-JTQLQIEISA-N. The full InChI is InChI=1S/C15H23N5O4/c1-9-3-5-19(6-4-9)14-16-12-11(20(14)7-10(22)8-21)13(23)17-15(24)18(12)2/h9-10,21-22H,3-8H2,1-2H3,(H,17,23,24)/t10-/m0/s1.
What are the key properties of 7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione has a molecular weight of 337.38 g/mol, XLogP of -0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione is sourced from PubChem (CID 40692587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).